Mrv1652306031607462D          

 39 38  0  0  0  0            999 V2000
    4.8099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -4.8395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.8230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -5.6645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 38 10  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 16  1  0  0  0  0
 39 30  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
M  CHG  2  31   1  36  -1
M  RAD  1  37   2
M  END
> <DATABASE_ID>
CHEM012175

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(CCO)CCCN(CCCS(O)(=O)=O)S([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H24F13N2O6S2/c1-31(2,8-9-32)7-3-5-30(6-4-10-38(33,34)35)39(36,37)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h32H,3-10H2,1-2H3,(H-,33,34,35,36)

> <INCHI_KEY>
GQMQNHJTPOSWMM-UHFFFAOYSA-N

> <FORMULA>
C16H24F13N2O6S2

> <MOLECULAR_WEIGHT>
651.48

> <EXACT_MASS>
651.086819968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.40923967536592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({3-[(2-hydroxyethyl)dimethylazaniumyl]propyl}(3-sulfopropyl)amino)(oxido)(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda4-sulfanyl]oxidanyl

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-2.561865867991155

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.70806050062134

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.077945424467406

> <JCHEM_PKA_STRONGEST_BASIC>
4.227499252136506

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
117.61380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-[(2-hydroxyethyl)dimethylammonio]propyl}(3-sulfopropyl)amino)(oxido)(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda4-sulfanyl]oxidanyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxyethyl-dimethyl-[3-(3-sulfopropyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino)propyl]ammonium hydroxide

> <CAS>
38850-58-7

> <SYNONYMS>
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-[(3-sulfopropyl)[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-, inner salt

> <TYPES>
PFAS

$$$$